Search results for: derivative free method

Authors: Zeynep Altinkaya, Ugur Dal, Figen Dag, Dilan D. Koyuncu, Merve Turkegun

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Obesity is defined as abnormal fat-tissue accumulation as a result of imbalance between energy intake and expenditure. Since 50-70% daily energy expenditure of sedantary individuals is consumed as resting energy expenditure (REE), it takes an important place in the evaluation of new methods for obesity treatment. Also, it is known that walking is a prevalent activity in the prevention of obesity. The primary purpose of this study is to evaluate and compare the resting and walking energy expenditures of individuals with different body mass index (BMI). In this research, 4 groups are formed as underweight (BMI < 18,5 kg/m2), normal (BMI=18,5-24,9 kg/m2), overweight (BMI=25-29,9 kg/m2), and obese (BMI ≥ 30) according to BMI of individuals. 64 healthy young adults (8 man and 8 woman per group, age 18-30 years) with no known gait disabilities were recruited in this study. The body compositions of all participants were measured via bioelectric empedance analysis method. The energy expenditure of individuals was measured with indirect calorimeter method as inspired and expired gas samples are collected breath-by-breath through a special facemask. The preferred walking speed (PWS) of each subject was determined by using infrared sensors placed in 2nd and 12th meters of 14 m walkway. The REE was measured for 15 min while subjects were lying, and walking energy expenditure was measured during subjects walk in their PWS on treadmill. The gross REE was significantly higher in obese subjects compared to underweight and normal subjects (p < 0,0001). When REE was normalized to body weight, it was higher in underweight and normal groups than overweight and obese groups (p < 0,0001). However, when REE was normalized to fat-free mass, it did not differ significantly between groups. The gross walking energy expenditure in PWS was higher in obese and overweight groups than underweight and normal groups (p < 0,0001). The regression coefficient between gross walking energy expenditure and body weight was significiant among normal and obese groups (p < 0.05). It accounted for 70,5% of gross walking energy expenditure in normal group, and 57,9% of gross walking energy expenditure in obese group. It is known that obese individuals have more metabolically inactive fat-tissue compared to other groups. While excess fat-tissue increases total body weight, it does not contribute much to REE. Therefore, REE results normalized to body weight could lead to misleading results. In order to eliminate fat-mass effect on REE of obese individuals, REE normalized to fat-free mass should be used to acquire more accurate results. On the other hand, the fat-mass increasement raises energy requirement while walking to retain the body balance. Thus, gross walking energy expenditure should be taken into consideration for the evaluating energy expenditure of walking.

Keywords: body composition, obesity, resting energy expenditure, walking energy expenditure

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Authors: Mona G. Alharbi

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A new family of methionine-sulfoxide reductase (Msr) was recently discovered and was named free methionine sulfoxide reductase (fRMsr). This family includes enzymes with a reductase activity toward the free R isomer of a methionine sulfoxide substrate. The fRMsrs have a GAF domain topology, a domain, which was previously identified as having in some cases a cyclic nucleotide phosphodiesterase activity. The classification of fRMsrs as GAF domains revealed a new function can be added to the GAF domain family. Interestingly the four members identified in the fRMsr family share the GAF domain structure and the presence of three conserved cysteines in the active site with free R methionine sulfoxide substrate specificity. This thesis presents the crystal structures of reduced, free Met-SO substrate-bound and MES-bound forms of a new fRMsr from Burkholderia pseudomallei (BPSL2418). BPSL2418 was cloned, overexpressed and purified to enable protein crystallization. The crystallization trials for reduced, Met-SO-bound and MES-bound forms of BPSL2418 were prepared and reasonable crystals of each form were produced. The crystal structures of BPSL2418MES, BPSL2418Met-SO and BPSL2418Reduced were solved at 1.18, 1.4 and 2.0Å, respectively by molecular replacement. The BPSL2418MES crystal belongs to space group P 21 21 21 while BPSL2418Met-SO and BPSL2418Reduced crystals belong to space group P 1 21 1. All three forms share the GAF domain structure of six antiparallel β-strands and four α-helices with connecting loops. The antiparallel β-strands (β1, β2, β5 and β6) are located in the center of the BPSL2418 structure flanked on one side by a three α-helices (α1, α2 and α4) and on the other side by a (loop1, β3, loop2, α3, β4 loop4) unit where loop4 forms a capping flap and covers the active site. The structural comparison of the three forms of BPSL2418 indicates that the catalytically important cysteine is CYS109, where the resolving cysteine is CYS75, which forms a disulfide bond with CYS109. They also suggest that the third conserved cysteine in the active site, CYS85, which is located in α3, is a non-essential cysteine for the catalytic function but it may play a role in the binding of the substrate. The structural comparison of the three forms reveals that conformational changes appear in the active site particularly involving loop4 and CYS109 during catalysis. The 3D structure of BPSL2418 shows strong structure similarity to fRMsrs enzymes, which further suggests that BPSL2418 acts as a free Met-R-SO reductase and shares the catalytic mechanism of fRMsr family.

Keywords: Burkholderia pseudomallei, GAF domain protein, methionine sulfoxide reductase, protein crystallization

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Authors: Adrienn Kiss, Karoly Zauer, Gyorgy Keglevich, Rita Molnarne Bernath

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Ginger (Zingiber officinale) is a perennial plant from Southeast Asia, widely used as a spice, herb, and medicine for many illnesses since its beneficial health effects were observed thousands of years ago. Among the compounds found in ginger, zingerone [4-hydroxy-3- methoxyphenyl-2-butanone] deserves special attention: it has an anti-inflammatory and antispasmodic effect, it can be used in case of diarrheal disease, helps to prevent the formation of blood clots, has antimicrobial properties, and can also play a role in preventing the Alzheimer's disease. Ferulic acid [(E)-3-(4-hydroxy-3-methoxyphenyl)-prop-2-enoic acid] is another cinnamic acid derivative in ginger, which has promising properties. Like many phenolic compounds, ferulic acid is also an antioxidant. Based on the results of animal experiments, it is assumed to have a direct antitumoral effect in lung and liver cancer. It also deactivates free radicals that can damage the cell membrane and the DNA and helps to protect the skin against UV radiation. The aim of this work was to synthesize these two compounds by new methods. A few of the reactions were based on the hydrogenation of dehydrozingerone [4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one] to zingerone. Dehydrozingerone can be synthesized by a relatively simple method from acetone and vanillin with good yield (80%, melting point: 41 °C). Hydrogenation can be carried out chemically, for example by the reaction of zinc and acetic acid, or Grignard magnesium and ethyl alcohol. Another way to complete the reduction is the electrochemical pathway. The electrolysis of dehydrozingerone without diaphragm in aqueous media was attempted to produce ferulic acid in the presence of sodium carbonate and potassium iodide using platinum electrodes. The electrolysis of dehydrozingerone in the presence of potassium carbonate and acetic acid to prepare zingerone was carried out similarly. Ferulic acid was expected to be converted to dihydroferulic acid [3-(4-Hydroxy-3-methoxyphenyl)propanoic acid] in potassium hydroxide solution using iron electrodes, separating the anode and cathode space with a Soxhlet paper sheath impregnated with saturated magnesium chloride solution. For this reaction, ferulic acid was synthesized from vanillin and malonic acid in the presence of pyridine and piperidine (yield: 88.7%, melting point: 173°C). Unfortunately, in many cases, the expected transformations did not happen or took place in low conversions, although gas evolution occurred. Thus, a deeper understanding of these experiments and optimization are needed. Since both compounds are found in different plants, they can also be obtained by alkaline extraction or steam distillation from distinct plant parts (ferulic acid from ground bamboo shoots, zingerone from grated ginger root). The products of these reactions are rich in several other organic compounds as well; therefore, their separation must be solved to get the desired pure material. The products of the reactions described above were characterized by infrared spectral data and melting points. The use of these two simple methods may be informative for the formation of the products. In the future, we would like to study the ferulic acid and zingerone content of other plants and extract them efficiently. The optimization of electrochemical reactions and the use of other test methods are also among our plans.

Keywords: ferulic acid, ginger, synthesis, zingerone

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Authors: Leandro Marcos Alves Vaz

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The teaching of physics in Brazilian public schools emphasizes strongly the theoretical aspects of this science, showing its philosophical and mathematical basis, but neglecting its experimental character. Perhaps the lack of science laboratories explains this practice. In this work, we present a method of teaching physics using the computer. As alternatives to real experiments, we have the trials through simulators, many of which are free software available on the internet. In order to develop a study on the use of simulators in teaching, knowing the impossibility of simulations on all topics in a given subject, we combined these programs with phenomenological and/or experimental texts in order to mitigate this limitation. This study proposes the use of simulators and the debate using phenomenological/experimental texts on electrostatic theme in groups of the 3rd year of EJA (Adult and Youth Education) in order to verify the advantages of this methodology. Some benefits of the hybridization of the traditional method with the tools used were: Greater motivation of the students in learning, development of experimental notions, proactive socialization to learning, greater easiness to understand some concepts and the creation of collaborative activities that can reduce timidity of part of the students.

Keywords: experimentation, learning physical, simulators, youth and adult

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Authors: Fatiha Bedjou, Meriem Meddas, Tadjajikt Chekkal

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The present work aims to evaluate the antioxidant activity of ethanolic extracts and essential oils of aromatic plants of the Lamiaceae family: Thymus algeriensis and Salvia rosmarinus, and Anacardiaceae: Pistacia lentiscus, Myrtaceae: Eucalyptus polybracetea. The polyphenols were measured using the Folin-Ciocalteu method; the results showed that the essential oils studied as well as the ethanolic extracts are relatively rich in polyphenols. Their antioxidant properties were tested by the synthetic DPPH radical trapping method. The IC50 values were determined according to the graph representing the percentage of inhibition of the DPPH radical by essential oils and by ethanolic extracts, according to our results there is a correlation between the level of polyphenols present in the different essential oils and different ethanolic extracts and their ability to neutralize free radicals. Several combinations were carried out between the essential oils and also between the ethanolic extracts in order to determine the type of interactions existing between the combined substances, the results were represented in the form of isobolograms. Additive and super-additive effects were observed in combinations of essential oils, and super-additive and sub-additive effects were observed for combinations of ethanolic extracts.

Keywords: essential oils, ethanolic extracts, DPPH, combination

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Authors: Rajul Dwivedi, Mahesh Patel

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Due to the scarcity of natural resources, common rivers and coastal structures are too expensive to build and maintain. One such method is to use geotextile tube technology to build marine protected structures, such as dams, canals, jetties, free breakwaters, etc. Geotextile tube technology has evolved from other construction technologies and improved into a more efficient solution. The coastal erosion problems have been exacerbated by the development of infrastructure associated with the expansion of urban and industrial activities. Resources and harbours and the removal of sea sand for use in this erosion event will accelerate the erosion of the sea. but in the coastal areas, due to depletion of sand or beach sand

Keywords: geotextile tubes, slurry, dewatering, response surface

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Authors: Mohamed Amine Ben Henni, Taher Hassaine Daouadji, Boussad Abbes, Yu Ming Li, Fazilay Abbes

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The reinforcement and repair of concrete structures by bonding composite materials have become relatively common operations. Different types of composite materials can be used: carbon fiber reinforced polymer (CFRP), glass fiber reinforced polymer (GFRP) as well as functionally graded material (FGM). The development of analytical and numerical models describing the mechanical behavior of structures in civil engineering reinforced by composite materials is necessary. These models will enable engineers to select, design, and size adequate reinforcements for the various types of damaged structures. This study focuses on the free vibration behavior of orthotropic laminated composite plates using a refined shear deformation theory. In these models, the distribution of transverse shear stresses is considered as parabolic satisfying the zero-shear stress condition on the top and bottom surfaces of the plates without using shear correction factors. In this analysis, the equation of motion for simply supported thick laminated rectangular plates is obtained by using the Hamilton’s principle. The accuracy of the developed model is demonstrated by comparing our results with solutions derived from other higher order models and with data found in the literature. Besides, a finite-element analysis is used to calculate the natural frequencies of laminated composite plates and is compared with those obtained by the analytical approach.

Keywords: composites materials, laminated composite plate, finite-element analysis, free vibration

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Authors: Zhanfeng Ma, Zhiping Xiong, Hu Yin, Zhengwei She, Aditya P. Gurajada, Tianlun Chen, Ying Li

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Many RDBMS vendors use B-tree index to achieve high performance for point queries and range queries, and some of them also employ hash index to further enhance the performance as hash table is more efficient for point queries. However, there are extra overheads to maintain a separate hash index, for example, hash mapping for all data records must always be maintained, which results in more memory space consumption; locking, logging and other mechanisms are needed to guarantee ACID, which affects the concurrency and scalability of the system. To relieve the overheads, Hash Cached B-tree (HCB) index is proposed in this paper, which consists of a standard disk-based B-tree index and an additional in-memory lock-free hash table. Initially, only the B-tree index is constructed for all data records, the hash table is built on the fly based on runtime workload, only data records accessed by point queries are indexed using hash table, this helps reduce the memory footprint. Changes to hash table are done using compare-and-swap (CAS) without performing locking and logging, this helps improve the concurrency and avoid contention. The hash table is also optimized to be cache conscious. HCB index is implemented in SAP ASE database, compared with the standard B-tree index, early experiments and customer adoptions show significant performance improvement. This paper provides an overview of the design of HCB index and reports the experimental results.

Keywords: B-tree, compare-and-swap, lock-free hash table, point queries, range queries, SAP ASE database

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Authors: Taleb L., Benarbia M., Boutira F. M., Allam H., Boukerche A.

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Introduction and purpose of the study: Meningiomas are the most common non-glial intracranial tumors in adults, accounting for approximately 30% of all central nervous system tumors. The aim of our study is to determine the epidemiological, clinical, therapeutic, and evolutionary characteristics of a cohort of patients with intracranial meningioma treated with radiotherapy at the Emir Abdelkader Cancer Center in Oran. Material and methods: This is a retrospective study of 44 patients during the period from 2014 to 2020. The overall survival and relapse-free survival curves were calculated using the Kaplan-Meier method. Results and statistical analysis: The median age of the patients was 49 years [21-76 years] with a clear female predominance (sex ratio=2.4). The average diagnostic delay was seven months [2 to 24 months], the circumstances of the discovery of which were dominated by headaches in 54.5% of cases (n=24), visual disturbances in 40.9% (n=18), and motor disorders in 15.9% (n=7). The seat of the tumor was essentially at the level of the base of the skull in 52.3% of patients (n=23), including 29.5% (n=13) at the level of the cavernous sinus, 27.3% (n=12) at the parasagittal level and 20.5% (n=9) at the convexity. The diagnosis was confirmed surgically in 36 patients (81.8%) whose anatomopathological study returned in favor of grades I, II, and III in respectively 40.9%, 29.5%, and 11.4% of the cases. Radiotherapy was indicated postoperatively in 45.5% of patients (n=20), exclusive in 27.3% (n=12) and after tumor recurrence in 27.3% of cases (n=18). The irradiation doses delivered were as follows: 50 Gy (20.5%), 54 Gy (65.9%), and 60 Gy (13.6%). With a median follow-up of 69 months, the probabilities of relapse-free survival and overall survival at three years are 93.2% and 95.4%, respectively, whereas they are 71.2% and 80.7% at five years. Conclusion: Meningiomas are common primary brain tumors. Most often benign but can also progress aggressively. Their treatment is essentially surgical, but radiotherapy retains its place in specific situations, allowing good tumor control and overall survival.

Keywords: diagnosis, meningioma, surgery, radiotherapy, survival

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: Manish Saha, Manish Kumar Niranjan, Saket Asthana

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The K₀.₅Na₀.₅NbO₃ (KNN) system has emerged as one of the most promising lead-free piezoelectric over the years. In this work, we perform a comprehensive investigation of electronic structure, lattice dynamics and dielectric/ferroelectric properties of the room temperature phase of KNN by combining ab-initio DFT-based theoretical analysis and experimental characterization. We assign the symmetry labels to KNN vibrational modes and obtain ab-initio polarized Raman spectra, Infrared (IR) reflectivity, Born-effective charge tensors, oscillator strengths etc. The computed Raman spectrum is found to agree well with the experimental spectrum. In particular, the results suggest that the mode in the range ~840-870 cm-¹ reported in the experimental studies is longitudinal optical (LO) with A_1 symmetry. The Raman mode intensities are calculated for different light polarization set-ups, which suggests the observation of different symmetry modes in different polarization set-ups. The electronic structure of KNN is investigated, and an optical absorption spectrum is obtained. Further, the performances of DFT semi-local, metal-GGA and hybrid exchange-correlations (XC) functionals, in the estimation of KNN band gaps are investigated. The KNN bandgap computed using GGA-1/2 and HSE06 hybrid functional schemes are found to be in excellant agreement with the experimental value. The COHP, electron localization function and Bader charge analysis is also performed to deduce the nature of chemical bonding in the KNN. The solid-state reaction and hydrothermal methods are used to prepare the KNN ceramics, and the effects of grain size on the physical characteristics these ceramics are examined. A comprehensive study on the impact of different synthesis techniques on the structural, electrical, and photocatalytic properties of ferroelectric ceramics KNN. The KNN-S prepared by solid-state method have significantly larger grain size as compared to that for KNN-H prepared by hydrothermal method. Furthermore, the KNN-S is found to exhibit higher dielectric, piezoelectric and ferroelectric properties as compared to KNN-H. On the other hand, the increased photocatalytic activity is observed in KNN-H as compared to KNN-S. As compared to the hydrothermal synthesis, the solid-state synthesis causes an increase in the relative dielectric permittivity (ε^') from 2394 to 3286, remnant polarization (P_r) from 15.38 to 20.41 μC/cm^², planer electromechanical coupling factor (k_p) from 0.19 to 0.28 and piezoelectric coefficient (d_33) from 88 to 125 pC/N. The KNN-S ceramics are also found to have a lower leakage current density, and higher grain resistance than KNN-H ceramic. The enhanced photocatalytic activity of KNN-H is attributed to relatively smaller particle sizes. The KNN-S and KNN-H samples are found to have degradation efficiencies of RhB solution of 20% and 65%, respectively. The experimental study highlights the importance of synthesis methods and how these can be exploited to tailor the dielectric, piezoelectric and photocatalytic properties of KNN. Overall, our study provides several bench-mark important results on KNN that have not been reported so far.

Keywords: lead-free piezoelectric, Raman intensity spectrum, electronic structure, first-principles calculations, solid state synthesis, photocatalysis, hydrothermal synthesis

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Authors: Ehab El-Dabaa, Omnia Ali, Mohamed Abd El-Hady, Ahmed Osman

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Recombinant human interferon alpha 2 (rhIFN-α2) is FDA approved for treatment of some viral and malignant diseases. Approved pegylated rhIFN-α2 drugs have highly improved pharmacokinetics, pharmacodynamics and therapeutic efficiency compared to native protein. In this work, we studied the pegylation of purified properly refolded rhIFN-α2b using linear 20kDa PEG-NHS (polyethylene glycol- N-hydroxysuccinimidyl ester) to prepare pegylated rhIFN-α2b with high stability and activity. The effect of different parameters like rhIFN-α2b final concentration, pH, rhIFN-α2b/PEG molar ratios and reaction time on the efficiency of pegylation (high percentage of monopegylated rhIFN-α2b) have been studied in small scale (100µl) pegylation reaction trials. Study of the percentages of different components of these reactions (mono, di, polypegylated rhIFN-α2b and unpegylated rhIFN-α2b) indicated that 2h is optimum time to complete the reaction. The pegylation efficiency increased at pH 8 (57.9%) by reducing the protein concentration to 1mg/ml and reducing the rhIFN-α2b/PEG ratio to 1:2. Using larger scale pegylation reaction (65% pegylation efficiency), ion exchange chromatography method has been optimized to prepare and purify the monopegylated rhIFN-α2b with high purity (96%). The prepared monopegylated rhIFN-α2b had apparent Mwt of approximately 65 kDa and high in vitro antiviral activity (2.1x10⁷ ± 0.8 x10⁷ IU/mg). Although it retained approximately 8.4 % of the antiviral activity of the unpegylated rhIFN-α2b, its activity is high compared to other pegylated rhIFN-α2 developed by using similar approach or higher molecular weight branched PEG.

Keywords: antiviral activity, rhIFN-α2b, pegylation, pegylation efficiency

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Authors: Ahmed Noor Al-qayyim, Barlas Özden Çağlayan

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Structural failure is caused mainly by damage that often occurs on structures. Many researchers focus on obtaining very efficient tools to detect the damage in structures in the early state. In the past decades, a subject that has received considerable attention in literature is the damage detection as determined by variations in the dynamic characteristics or response of structures. This study presents a new damage identification technique. The technique detects the damage location for the incomplete structure system using output data only. The method indicates the damage based on the free vibration test data by using “Two Points - Condensation (TPC) technique”. This method creates a set of matrices by reducing the structural system to two degrees of freedom systems. The current stiffness matrices are obtained from optimization of the equation of motion using the measured test data. The current stiffness matrices are compared with original (undamaged) stiffness matrices. High percentage changes in matrices’ coefficients lead to the location of the damage. TPC technique is applied to the experimental data of a simply supported steel beam model structure after inducing thickness change in one element. Where two cases are considered, the method detects the damage and determines its location accurately in both cases. In addition, the results illustrate that these changes in stiffness matrix can be a useful tool for continuous monitoring of structural safety using ambient vibration data. Furthermore, its efficiency proves that this technique can also be used for big structures.

Keywords: damage detection, optimization, signals processing, structural health monitoring, two points–condensation

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Authors: M. Karami Khorramabadi, A. R. Nezamabadi

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This paper studies free vibration of functionally graded beams Subjected to Axial Load that is simply supported at both ends lies on a continuous elastic foundation. The displacement field of beam is assumed based on Engesser-Timoshenko beam theory. The Young's modulus of beam is assumed to be graded continuously across the beam thickness. Applying the Hamilton's principle, the governing equation is established. Resulting equation is solved using the Euler's Equation. The effects of the constituent volume fractions and foundation coefficient on the vibration frequency are presented. To investigate the accuracy of the present analysis, a compression study is carried out with a known data.

Keywords: functionally graded beam, free vibration, elastic foundation, Engesser-Timoshenko beam theory

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Authors: Tesfaye Tebeka Simur, Tian-Yu Peng, Yi-Feng Wang, Xiu-Wei Wu, Feng-Lian Zhang

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A boryl radical-promoted dehydroxylative alkylation of 3-hydroxy-oxindole derivatives is achieved. The reaction starts from addition of 4-dimethylaminopyridine (DMAP)-boryl radical to the amide carbonyl oxygen atom, which induces a spin-center shift process to promote the C−O bond cleavage. The elimination of a hydroxide anion from a free hydroxy group is also accomplished. Capture of the generated carbon radical with alkenes furnishes a variety of C-3 alkylated oxindoles. This method features a simple operation and broad substrate scope.

Keywords: boryl radical, C-O, C-F, C=C, C=N bond activation, spin center shift

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Authors: A. A. James, A. O. Adesanya, M. R. Odekunle, D. G. Yakubu

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This paper examines the development of one step, five hybrid point method for the solution of first order initial value problems. We adopted the method of collocation and interpolation of power series approximate solution to generate a continuous linear multistep method. The continuous linear multistep method was evaluated at selected grid points to give the discrete linear multistep method. The method was implemented using a constant order predictor of order seven over an overlapping interval. The basic properties of the derived corrector was investigated and found to be zero stable, consistent and convergent. The region of absolute stability was also investigated. The method was tested on some numerical experiments and found to compete favorably with the existing methods.

Keywords: interpolation, approximate solution, collocation, differential system, half step, converges, block method, efficiency

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

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The 1:1 co-crystal of 2-amino-4-chloro-6-methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å, and β = 109.618 (3)°. The presence of unionized –COOH functional group in co-crystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen –bonded motif R22(8). The crystal structure was stabilized by Npyrimidine-H⋯O=C and C=O-H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6-311+G(d,p) basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of co-crystal I. Theoretical calculations are in good agreement with the experimental results. Solvent-free formation of this co-crystal I is confirmed by powder X-ray diffraction analysis.

Keywords: supramolecular co-crystal, 2-amino-4-chloro-6-methylpyrimidine, Harthree-Fock and DFT studies, spectroscopic analysis

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Authors: Hei Yuen Pak

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Steer Toward Rock, Fae Myenne Ng’s second novel after the National Bestseller Bone, is superficially concluded as a story of pessimism, which underestimates the sophistication of Ng’s portrayal. It is often summarized as a “heartbreaking novel of unrequited love” or “a story of timeless and tragic”; yet, Ng’s novel conveys more than a mere sense of tragedy and heartbreak, but rather an overflowing warmth and optimism. Ng is complimented of “illuminating a part of U.S. history few are aware of”—the false identity established on the paper relationships. Nevertheless, toward the end of the novel, this falsity enlightens the male protagonist, Jack Moon Szeto, of the ultimate realization of the “truthfulness” to himself, with the escort of the female characters. This paper intends to investigate how Ng’s depiction subverts the traditional sex/gender system and also the patriarchal savior stereotype. This paper mainly examines the characterization of and the relations among the four major characters: Jack Moon Szeto, Joice Qwan, Veda Qwan, and Ilin Cheung. By deploying Kate Millett’s, Marilyn French’s, Mary Daly’s feminist theories, the first half of the essay elucidates the power relations between Jack and the three females Joice, Veda, and Ilin in terms of gender and sexuality. After analyzing the relations, Jack, this male caged bird, is set free by the epiphany derived from the three female characters, which is the pivot of the second half. In reference to Jean-Paul Sartre and Simone de Beauvoir’s existentialist perspectives, I argue how Jack is transformed from, in Satre’s term, being-for-others to being-for-itself. Hence, the caged bird is free by the women saviors.

Keywords: Fae Myenne Ng, gender and sexuality, feminism, power relations

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Authors: Supriya Gupta, Paresh Chokshi

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Polymer-particle interactions can be effectively utilized to produce composites that possess physicochemical properties superior to that of neat polymer. The incorporation of fillers with dimensions comparable to polymer chain size produces composites with extra-ordinary properties owing to very high surface to volume ratio. The dispersion of nanoparticles is achieved by inducing steric repulsion realized by grafting particles with polymeric chains. A comprehensive understanding of the interparticle interaction between these functionalized nanoparticles plays an important role in the synthesis of a stable polymer nanocomposite. With the focus on incorporation of clay sheets in a polymer matrix, we theoretically construct the polymer mediated interparticle potential for two nanosheets grafted with polymeric chains. The self-consistent field theory (SCFT) is employed to obtain the inhomogeneous composition field under equilibrium. Unlike the continuum models, SCFT is built from the microscopic description taking in to account the molecular interactions contributed by both intra- and inter-chain potentials. We present the results of SCFT calculations of the interaction potential curve for two grafted nanosheets immersed in the matrix of polymeric chains of dissimilar chemistry to that of the grafted chains. The interaction potential is repulsive at short separation and shows depletion attraction for moderate separations induced by high grafting density. It is found that the strength of attraction well can be tuned by altering the compatibility between the grafted and the mobile chains. Further, we construct the interaction potential between two nanosheets grafted with diblock copolymers with one of the blocks being chemically identical to the free polymeric chains. The interplay between the enthalpic interaction between the dissimilar species and the entropy of the free chains gives rise to a rich behavior in interaction potential curve obtained for two separate cases of free chains being chemically similar to either the grafted block or the free block of the grafted diblock chains.

Keywords: clay nanosheets, polymer brush, polymer nanocomposites, self-consistent field theory

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Authors: Seyedeh Mozhgan Seyed-Talebi, Javad Beheshtian

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The toxicity of lead associated with the lifecycle of perovskite solar cells (PSCs( is a serious concern which may prove to be a major hurdle in the path toward their commercialization. The current proposed lead-free PSCs including Ag(I), Bi(III), Sb(III), Ti(IV), Ge(II), and Sn(II) low-toxicity cations are still plagued with the critical issues of poor stability and low efficiency. This is mainly because of their chemical stability. In the present research, utilization of all inorganic CsSnGeI₃ based materials offers the advantages to enhance resistance of device to degradation, reduce the cost of cells, and minimize the carrier recombination. The presence of inorganic halide perovskite improves the photovoltaic parameters of PCSs via improved surface coverage and stability. The inverted structure of simulated devices using a 1D simulator like solar cell capacitance simulator (SCAPS) version 3308 involves TCOHTL/Perovskite/ETL/Au contact layer. PEDOT:PSS, PCBM, and CsSnGeI₃ used as hole transporting layer (HTL), electron transporting layer (ETL), and perovskite absorber layer in the inverted structure for the first time. The holes are injected from highly stable and air tolerant Sn_0.5Ge_0.5I₃ perovskite composition to HTM and electrons from the perovskite to ETL. Simulation results revealed a great dependence of power conversion efficiency (PCE) on the thickness and defect density of perovskite layer. Here the effect of an increase in operating temperature from 300 K to 400 K on the performance of CsSnGeI₃ based perovskite devices is investigated. Comparison between simulated CsSnGeI₃ based PCSs and similar real testified devices with spiro-OMeTAD as HTL showed that the extraction of carriers at the interfaces of perovskite absorber depends on the energy level mismatches between perovskite and HTL/ETL. We believe that optimization results reported here represent a critical avenue for fabricating the stable, low-cost, efficient, and eco-friendly all-inorganic Cs-Sn-Ge based lead-free perovskite devices.

Keywords: hole transporting layer, lead-free, perovskite solar cell, SCAPS-1D, Sn-Ge based

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Authors: Ali Assoudi, Sabra Habli, Nejla Mahjoub Saïd, Philippe Bournot, Georges Le Palec

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Studying the flow characteristics of a turbulent offset jet is an important topic among researchers across the world because of its various engineering applications. Some of the common examples include: injection and carburetor systems, entrainment and mixing process in gas turbine and boiler combustion chambers, Thrust-augmenting ejectors for V/STOL aircrafts and HVAC systems, environmental dischargers, film cooling and many others. An offset jet is formed when a jet discharges into a medium above a horizontal solid wall parallel to the axis of the jet exit but which is offset by a certain distance. The structure of a turbulent offset-jet can be described by three main regions. Close to the nozzle exit, an offset jet possesses characteristic features similar to those of free jets. Then, the entrainment of fluid between the jet, the offset wall and the bottom wall creates a low pressure zone, forcing the jet to deflect towards the wall and eventually attaches to it at the impingement point. This is referred to as the Coanda effect. Further downstream after the reattachment point, the offset jet has the characteristics of a wall jet flow. Therefore, the offset jet has characteristics of free, impingement and wall jets, and it is relatively more complex compared to these types of flows. The present study examines the dynamic and thermal evolution of a 3D turbulent offset jet with different offset height ratio (the ratio of the distance from the jet exit to the impingement bottom wall and the jet nozzle diameter). To achieve this purpose a numerical study was conducted to investigate a three-dimensional offset jet flow through the resolution of the different governing Navier–Stokes’ equations by means of the finite volume method and the RSM second-order turbulent closure model. A detailed discussion has been provided on the flow and thermal characteristics in the form of streamlines, mean velocity vector, pressure field and Reynolds stresses.

Keywords: offset jet, offset ratio, numerical simulation, RSM

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Authors: Sarah Pasala, Elizabeth Zacharias

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Vital sign monitoring is crucial for both everyday health and medical diagnosis. A significant factor in assessing a human's health is their vital signs, which include heart rate, breathing rate, blood pressure, and electrocardiogram (ECG) readings. Vital sign monitoring has been the focus of many system and method innovations recently. Piezoelectrics are materials that convert mechanical energy into electrical energy and can be used for vital sign monitoring. Piezoelectric energy harvesters that are stretchable and flexible can detect very low frequencies like airflow, heartbeat, etc. Current advancements in piezoelectric materials and flexible sensors have made it possible to create wearable and implantable medical devices that can continuously monitor physiological signals in humans. But because of their non-biocompatible nature, they also produce a large amount of e-waste and require another surgery to remove the implant. This paper presents a biocompatible and flexible piezoelectric composite material for wearable and implantable devices that offers a high-performance platform for seamless and continuous monitoring of human physiological signals and tactile stimuli. It also addresses the issue of e-waste and secondary surgery. A Lead-free piezoelectric, SrBi4Ti4O15, is found to be suitable for this application because the properties can be tailored by suitable substitutions and also by varying the synthesis temperature protocols. In the present work, SrBi4Ti4O15 modified by rare-earth has been synthesized and studied. Coupling factors are calculated from resonant (fr) and anti-resonant frequencies (fa). It is observed that Samarium substitution in SBT has increased the Curie temperature, dielectric and piezoelectric properties. From impedance spectroscopy studies, relaxation, and non-Debye type behaviour are observed. The composite of bioresorbable poly(l-lactide) and Lead-free rare earth modified Bismuth Layered Ferroelectrics leads to a flexible piezoelectric device for non-invasive measurement of vital signs, such as heart rate, breathing rate, blood pressure, and electrocardiogram (ECG) readings and also artery pulse signals in near-surface arteries. These composites are suitable to detect slight movement of the muscles and joints. This Lead-free rare earth modified Bismuth Layered Ferroelectrics – polymer composite is synthesized using a ball mill and the solid-state double sintering method. XRD studies indicated the two phases in the composite. SEM studies revealed the grain size to be uniform and in the range of 100 nm. The electromechanical coupling factor is improved. The elastic constants are calculated and the mechanical flexibility is found to be improved as compared to the single-phase rare earth modified Bismuth Latered piezoelectric. The results indicate that this composite is suitable for the non-invasive detection of multiple vital signs of humans.

Keywords: composites, flexible, non-invasive, piezoelectric

Procedia PDF Downloads 34

Authors: Song Hung Chi, Lee Chun Benn

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Follow by the “A Research on Types of Settlement Housing Alterations of Chinese New Village in Malaysia- A Study in Ampang New Village, Selangor” preliminary informed that the main factors for expansion and enlargement suitably due to the needs of user's life and restoration purpose. The alterations behavior generally derived at the rear position of main house with different types of derivatives, the averages expansion area are not exceeding of 100㎡, while building materials used were wooden, wooden structure, and zinc which are non-permanent building materials. Therefore, a subsequent studies taken in this paper, further to analyze the drawing with summarize method, to explore the derived forms and the constituted rules of housing alterations in Ampang Village, as a more complete presentation of housing alterations in New Village. Firstly, classified the existing housing alterations into three types by using summarize method, which are Type 1, Additional of Prototype House; Type 2, Expansion of Prototype House; and Type 3, Diffusion of Additional. The results shows that the derivative mode of alterations can be divided into the use of "continuous wall" or "non-continuous wall," this will affects the structural systems and roof styles of alterations, and formed the different layers of interior space with "stages" and "continuity". On the aspects of spatial distribution, sacrificial area as a prescriptive function of space, it was mostly remains in the original location which in the center of living area after alterations. It is an important characteristic in a New Village house, reflecting the traditional Ethics of Hakka Chinese communities in the settlement. In addition, wooden as the main building materials of constituted rules for the prototype house, although there were appeared other building materials, such as cement, brick, glass, metal and zinc after alterations, but still mostly as "wooden house" pattern. Result show because of the economy of village does not significantly improve, and also forming the similarity types in alterations and constructions of the additional building with the existing. It did not significantly improve on the quality of living, but only increased the area of usage space.

Keywords: Ampang new village, derived forms, constituted rules, alterations

Procedia PDF Downloads 317

Authors: Soroush Hooshyar, Mohamadali Masoudian, Natalie Germann

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Many soft materials such as polymer solutions can develop localized bands with different shear rates, which are known as shear bands. Using the generalized bracket approach of nonequilibrium thermodynamics, we recently developed a new two-fluid model to study shear banding for semi-dilute polymer solutions. The two-fluid approach is an appropriate means for describing diffusion processes such as Fickian diffusion and stress-induced migration. In this approach, it is assumed that the local gradients in concentration and, if accounted for, also stress generate a nontrivial velocity difference between the components. Since the differential velocity is treated as a state variable in our model, the implementation of the boundary conditions arising from the derivative diffusive terms is straightforward. Our model is a good candidate for benchmark simulations because of its simplicity. We analyzed its behavior in cylindrical Couette flow, a rectilinear channel flow, and a 4:1 planar contraction flow. The latter problem was solved using the OpenFOAM finite volume package and the impact of shear banding on the lip and salient vortices was investigated. For the other smooth geometries, we employed a standard Chebyshev pseudospectral collocation method. The results showed that the steady-state solution is unique with respect to initial conditions, deformation history, and the value of the diffusivity constant. However, smaller the value of the diffusivity constant is, the more time it takes to reach the steady state.

Keywords: nonequilibrium thermodynamics, planar contraction, polymer solutions, shear banding, two-fluid approach

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Authors: Nusrat Masood, Vijaya Dubey, Suaib Luqman

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Caspase 3, a member of cysteine-aspartic acid protease family, is an imperative indicator for cell death particularly when substantiating apoptosis. Thus, caspase 3 is an interesting target for the discovery and development of anticancer agent. We adopted a four level assessment of both terpenoids and flavonoids and thus experimentally performed the enzymatic assay in cell free system as well as in cancer cell line which was validated through real time expression and molecular interaction studies. A significant difference was observed with both the class of natural products indicating terpenoids as better activators of caspase 3 compared to flavonoids both in the cell free system as well as in cell lines. The expression analysis, activation constant and binding energy also correlate well with the enzyme activity. Overall, terpenoids had an unswerving effect on caspase 3 in all the tested system while flavonoids indirectly affect enzyme activity.

Keywords: Caspase 3, terpenoids, flavonoids, activation constant, binding energy

Procedia PDF Downloads 234

Authors: Kanyarat Sikhao, Nichakorn Khondee

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Adjuvant is commonly mixed with agricultural spray solution during foliar application to improve the performance of microbial-based biological control, including better spreading, absorption, and penetration on a plant leaf. This research aims to replace chemical surfactants in adjuvant by biosurfactants for reducing a negative impact on antagonistic microorganisms and crops. Biosurfactant was produced from Brevibacterium casei NK8 and used as a cell-free broth solution containing a biosurfactant concentration of 3.7 g/L. The studies of microemulsion formation and phase behavior were applied to obtain the suitable composition of biosurfactant-based adjuvant, consisting of cell-free broth (70-80%), coconut oil-based fatty alcohol C12-14 (3) ethoxylate (1-7%), and sodium chloride (8-30%). The suitable formula, achieving Winsor Type III microemulsion (bicontinuous), was 80% of cell-free broth, 7% of fatty alcohol C12-14 (3) ethoxylate, and 8% sodium chloride. This formula reduced the contact angle of water on parafilm from 70 to 31 degrees. The non-phytotoxicity against plant seed of Oryza sativa and Brassica rapa subsp. pekinensis were obtained from biosurfactant-based adjuvant (germination index equal and above 80%), while sodium dodecyl sulfate and tween80 showed phytotoxic effects to these plant seeds. The survival of Bacillus subtilis in biosurfactant-based adjuvant was higher than sodium dodecyl sulfate and tween80. The mixing of biosurfactant and plant-based surfactant could be considered as a viable, safer, and acceptable alternative to chemical adjuvant for sustainable organic farming.

Keywords: biosurfactant, microemulsion, bio-adjuvant, antagonistic microorganisms

Procedia PDF Downloads 137

Authors: M. Yilmaz, I. Yilmaz, M. Uysal

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The Earth system generates different phenomena that are observable at the surface of the Earth such as mass deformations and displacements leading to plate tectonics, earthquakes, and volcanism. The dynamic processes associated with the interior, surface, and atmosphere of the Earth affect the three pillars of geodesy: shape of the Earth, its gravity field, and its rotation. Geodesy establishes a characteristic structure in order to define, monitor, and predict of the whole Earth system. The traditional and new instruments, observables, and techniques in geodesy are related to the gravity field. Therefore, the geodesy monitors the gravity field and its temporal variability in order to transform the geodetic observations made on the physical surface of the Earth into the geometrical surface in which positions are mathematically defined. In this paper, the main components of the gravity field modeling, (Free-air and Bouguer) gravity anomalies are calculated via recent global models (EGM2008, EIGEN6C4, and GECO) over a selected study area. The model-based gravity anomalies are compared with the corresponding terrestrial gravity data in terms of standard deviation (SD) and root mean square error (RMSE) for determining the best fit global model in the study area at a regional scale in Turkey. The least SD (13.63 mGal) and RMSE (15.71 mGal) were obtained by EGM2008 for the Free-air gravity anomaly residuals. For the Bouguer gravity anomaly residuals, EIGEN6C4 provides the least SD (8.05 mGal) and RMSE (8.12 mGal). The results indicated that EIGEN6C4 can be a useful tool for modeling the gravity field of the Earth over the study area.

Keywords: free-air gravity anomaly, Bouguer gravity anomaly, global model, land gravity

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Authors: Hammad Majeed, Hanna Knuutila, Magne Hilestad, Hallvard Svendsen

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Formation of aerosols can cause serious complications in industrial exhaust gas CO2 capture processes. SO3 present in the flue gas can cause aerosol formation in an absorption based capture process. Small mist droplets and fog formed can normally not be removed in conventional demisting equipment because their submicron size allows the particles or droplets to follow the gas flow. As a consequence of this aerosol based emissions in the order of grams per Nm3 have been identified from PCCC plants. In absorption processes aerosols are generated by spontaneous condensation or desublimation processes in supersaturated gas phases. Undesired aerosol development may lead to amine emissions many times larger than what would be encountered in a mist free gas phase in PCCC development. It is thus of crucial importance to understand the formation and build-up of these aerosols in order to mitigate the problem.Rigorous modelling of aerosol dynamics leads to a system of partial differential equations. In order to understand mechanics of a particle entering an absorber an implementation of the model is created in Matlab. The model predicts the droplet size, the droplet internal variable profiles and the mass transfer fluxes as function of position in the absorber. The Matlab model is based on a subclass method of weighted residuals for boundary value problems named, orthogonal collocation method. The model comprises a set of mass transfer equations for transferring components and the essential diffusion reaction equations to describe the droplet internal profiles for all relevant constituents. Also included is heat transfer across the interface and inside the droplet. This paper presents results describing the basic simulation tool for the characterization of aerosols formed in CO2 absorption columns and gives examples as to how various entering droplets grow or shrink through an absorber and how their composition changes with respect to time. Below are given some preliminary simulation results for an aerosol droplet composition and temperature profiles. Results: As an example a droplet of initial size of 3 microns, initially containing a 5M MEA, solution is exposed to an atmosphere free of MEA. Composition of the gas phase and temperature is changing with respect to time throughout the absorber.

Keywords: amine solvents, emissions, global climate change, simulation and modelling, aerosol generation

Procedia PDF Downloads 260

Authors: H. Binti Ya’akob, C. Siew Chin, A. Abd Aziz, I. Ware, M. Fauzi Abd Jalil, N. Rashidah Ahmed, R. Sabtu

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Labisia pumila (LP) plant extract has the potential to be applied in cosmeceutical products due to its anti-photoaging properties. The main purpose of this study was to improve transdermal delivery of LP by encapsulating LP in niosomes. Niosomes loaded LPs were prepared by coacervation phase separation method using non-ionic surfactant (Span 60), labrasol, and cholesterol. The optimum formula obtained were Span 60, labrasol and cholesterol at the mole ratio of 6:1:4. At the optimum formulation, the niosome obtained significantly improved the quality of transdermal penetration of LP compared to free LP.

Keywords: Labisia pumila, niosomes, transdermal, quality

Procedia PDF Downloads 310

Authors: Sung-Sik Park, Han Chang, Kyung-Hun Chae, Sae-Byeok Lee

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In this study, a three-dimensional (3D) Particle method without using grid was developed for analyzing large deformation of soils instead of using ordinary finite element method (FEM) or finite difference method (FDM). In the 3D Particle method, the governing equations were discretized by various particle interaction models corresponding to differential operators such as gradient, divergence, and Laplacian. The Mohr-Coulomb failure criterion was incorporated into the 3D Particle method to determine soil failure. The yielding and hardening behavior of soil before failure was also considered by varying viscosity of soil. First of all, an unconfined compression test was carried out and the large deformation following soil yielding or failure was simulated by the developed 3D Particle method. The results were also compared with those of a commercial FEM software PLAXIS 3D. The developed 3D Particle method was able to simulate the 3D large deformation of soils due to soil yielding and calculate the variation of normal and shear stresses following clay deformation.

Keywords: particle method, large deformation, soil column, confined compressive stress

Procedia PDF Downloads 568